methyl 4-[[3,5-bis(trifluoromethyl)phenyl]diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate

C19H12F6N4O3 — CID 2739881

IUPACmethyl 4-[[3,5-bis(trifluoromethyl)phenyl]diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H12F6N4O3/c1-32-17(31)15-14(16(30)29(28-15)13-5-3-2-4-6-13)27-26-12-8-10(18(20,21)22)7-11(9-12)19(23,24)25/h2-9,28H,1H3/b27-26+
InChIKeyDBAKOZJURCMOAO-CYYJNZCTSA-N
MW458.32 g/mol
LogP5.41
Rot. Bonds4

About methyl 4-[[3,5-bis(trifluoromethyl)phenyl]diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate

methyl 4-[[3,5-bis(trifluoromethyl)phenyl]diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate (PubChem CID 2739881) has the molecular formula C19H12F6N4O3 and a molecular weight of 458.32 g/mol. Its IUPAC name is methyl 4-[[3,5-bis(trifluoromethyl)phenyl]diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[3,5-bis(trifluoromethyl)phenyl]diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate
PubChem CID2739881
Molecular FormulaC19H12F6N4O3
Molecular Weight458.32 g/mol
Exact Mass458.08
IUPAC Namemethyl 4-[[3,5-bis(trifluoromethyl)phenyl]diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H12F6N4O3/c1-32-17(31)15-14(16(30)29(28-15)13-5-3-2-4-6-13)27-26-12-8-10(18(20,21)22)7-11(9-12)19(23,24)25/h2-9,28H,1H3/b27-26+
InChIKeyDBAKOZJURCMOAO-CYYJNZCTSA-N
XLogP5.41
TPSA88.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.32
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3,5-bis(trifluoromethyl)phenyl]diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate?
The IUPAC name of methyl 4-[[3,5-bis(trifluoromethyl)phenyl]diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate (CID 2739881) is methyl 4-[[3,5-bis(trifluoromethyl)phenyl]diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-[[3,5-bis(trifluoromethyl)phenyl]diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate?
The canonical SMILES for methyl 4-[[3,5-bis(trifluoromethyl)phenyl]diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate is COC(=O)c1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of methyl 4-[[3,5-bis(trifluoromethyl)phenyl]diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate?
The InChIKey is DBAKOZJURCMOAO-CYYJNZCTSA-N. The full InChI is InChI=1S/C19H12F6N4O3/c1-32-17(31)15-14(16(30)29(28-15)13-5-3-2-4-6-13)27-26-12-8-10(18(20,21)22)7-11(9-12)19(23,24)25/h2-9,28H,1H3/b27-26+.
What are the key properties of methyl 4-[[3,5-bis(trifluoromethyl)phenyl]diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate?
methyl 4-[[3,5-bis(trifluoromethyl)phenyl]diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate has a molecular weight of 458.32 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3,5-bis(trifluoromethyl)phenyl]diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 2739881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).